Periodic boundary conditions in QM/MM
Dawid das
add... at googlemail.com
Wed Jul 4 14:38:11 UTC 2018
Dear CP2K Users,
I have some troubles with understanding what periodic boundary conditions
(PBCs) are responsible for
in QM/MM section of input.
If I use periodic cell in MM but non-periodic cell in QMMM section does it
produce meaningful calculations?
Is the periodicity in QMMM section used only to treat electrostatic
interactions between QM and MM
subsystems? If not, what is actually for and except for crystals is it
meaningful to use periodic QM cell?
Best wishes,
Dawid Grabarek
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